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MO: Fachverband Molekülphysik

MO 20: Control (joint session MO/Q)

MO 20.7: Vortrag

Freitag, 13. März 2020, 15:30–15:45, f102

Controlling the nuclear- and electron-dynamics at a conical intersection — •Thomas Schnappinger, Franziska Schüppel, and Regina de Vivie-Riedle — Department of Chemistry, LMU Munich, Germany

The combination of ultra-fast optical techniques with quantum dynamics simulations give extensive insights into the nuclear and electronic dynamics of molecules and give rise to the possibility of modifying or even controlling the dynamics.

In this theoretical work we aim to control the coupled nuclear- and electron-dynamics in the vicinity of a conical intersection (CoIn). The control scheme relies on the carrier envelope phase (CEP) of a few-cycle IR pulse. The laser interaction creates an electronic superposition of the involved states before the wavepacket reaches the CoIn and influences the population transfer through the CoIn. To simulate the coupled nuclear- and electron-motion of this process we are using the NEMol (coupled nuclear- and electron-dynamics in molecules) ansatz developed in our group. In this purely quantum mechanical ansatz the quantum-dynamical description of the nuclear motion is combined with the calculation of the electron-dynamics in the eigenfunction basis.

We want to show two examples the molecule NO2 and the nucleobase uracil. Both systems show relaxation dynamics back in the ground state via a CoIn after photoexcitation. But the circumstances, e.g. the transitional dipole moment and the localization of the wavepacket, differ significantly in both systems. These facts should be reflected in the controllability of the relaxation.